-
Notifications
You must be signed in to change notification settings - Fork 7
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Implemented direct output of CVs and other internal PLUMED variables
Use plumed cmd, and extras to accumulate them
- Loading branch information
Showing
14 changed files
with
202 additions
and
290 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
26 changes: 0 additions & 26 deletions
26
ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_COLVAR
This file was deleted.
Oops, something went wrong.
113 changes: 12 additions & 101 deletions
113
ipi_tests/regression_tests/tests/PLUMED/BIAS.NOAUTO/ref_simulation.out
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,103 +1,14 @@ | ||
| # column 1 --> step : The current simulation time step. | ||
| # column 2 --> potential{electronvolt} : The physical system potential energy. | ||
| 0.00000000e+00 3.25615492e-02 | ||
| 1.00000000e+00 5.76949314e-02 | ||
| 2.00000000e+00 1.41165251e-01 | ||
| 3.00000000e+00 3.66274711e-01 | ||
| 4.00000000e+00 7.39957788e-01 | ||
| 5.00000000e+00 1.18657709e+00 | ||
| 6.00000000e+00 1.64059978e+00 | ||
| 7.00000000e+00 2.11730348e+00 | ||
| 8.00000000e+00 2.51283801e+00 | ||
| 9.00000000e+00 2.80217377e+00 | ||
| 1.00000000e+01 2.98085379e+00 | ||
| 1.10000000e+01 3.02318306e+00 | ||
| 1.20000000e+01 2.90767615e+00 | ||
| 1.30000000e+01 2.71609007e+00 | ||
| 1.40000000e+01 2.45544674e+00 | ||
| 1.50000000e+01 2.13952149e+00 | ||
| 1.60000000e+01 1.78209900e+00 | ||
| 1.70000000e+01 1.45127851e+00 | ||
| 1.80000000e+01 1.18472483e+00 | ||
| 1.90000000e+01 9.72369496e-01 | ||
| 2.00000000e+01 8.25580153e-01 | ||
| 2.10000000e+01 7.68242936e-01 | ||
| 2.20000000e+01 7.84240488e-01 | ||
| 2.30000000e+01 9.09298701e-01 | ||
| 2.40000000e+01 1.13361847e+00 | ||
| 2.50000000e+01 1.38850907e+00 | ||
| 2.60000000e+01 1.64658535e+00 | ||
| 2.70000000e+01 1.88173226e+00 | ||
| 2.80000000e+01 2.05674122e+00 | ||
| 2.90000000e+01 2.19192921e+00 | ||
| 3.00000000e+01 2.28081628e+00 | ||
| 3.10000000e+01 2.34212600e+00 | ||
| 3.20000000e+01 2.34394085e+00 | ||
| 3.30000000e+01 2.30719281e+00 | ||
| 3.40000000e+01 2.13131605e+00 | ||
| 3.50000000e+01 1.96317480e+00 | ||
| 3.60000000e+01 1.74668285e+00 | ||
| 3.70000000e+01 1.50102140e+00 | ||
| 3.80000000e+01 1.30438679e+00 | ||
| 3.90000000e+01 1.12391496e+00 | ||
| 4.00000000e+01 9.69291798e-01 | ||
| 4.10000000e+01 8.66893892e-01 | ||
| 4.20000000e+01 7.85790720e-01 | ||
| 4.30000000e+01 7.61510117e-01 | ||
| 4.40000000e+01 7.99245224e-01 | ||
| 4.50000000e+01 8.98409910e-01 | ||
| 4.60000000e+01 1.04454649e+00 | ||
| 4.70000000e+01 1.22633875e+00 | ||
| 4.80000000e+01 1.40156356e+00 | ||
| 4.90000000e+01 1.56699046e+00 | ||
| 5.00000000e+01 1.74743959e+00 | ||
| 5.10000000e+01 1.89622664e+00 | ||
| 5.20000000e+01 1.99519129e+00 | ||
| 5.30000000e+01 2.04454885e+00 | ||
| 5.40000000e+01 2.05902285e+00 | ||
| 5.50000000e+01 2.05184435e+00 | ||
| 5.60000000e+01 2.03091989e+00 | ||
| 5.70000000e+01 1.96961817e+00 | ||
| 5.80000000e+01 1.89824694e+00 | ||
| 5.90000000e+01 1.78203375e+00 | ||
| 6.00000000e+01 1.62576266e+00 | ||
| 6.10000000e+01 1.43878440e+00 | ||
| 6.20000000e+01 1.27078130e+00 | ||
| 6.30000000e+01 1.12019035e+00 | ||
| 6.40000000e+01 1.05533955e+00 | ||
| 6.50000000e+01 1.08185462e+00 | ||
| 6.60000000e+01 1.14155728e+00 | ||
| 6.70000000e+01 1.20894642e+00 | ||
| 6.80000000e+01 1.25352795e+00 | ||
| 6.90000000e+01 1.33414251e+00 | ||
| 7.00000000e+01 1.39149390e+00 | ||
| 7.10000000e+01 1.47005568e+00 | ||
| 7.20000000e+01 1.53239691e+00 | ||
| 7.30000000e+01 1.58728429e+00 | ||
| 7.40000000e+01 1.59932992e+00 | ||
| 7.50000000e+01 1.60508486e+00 | ||
| 7.60000000e+01 1.59916236e+00 | ||
| 7.70000000e+01 1.55469308e+00 | ||
| 7.80000000e+01 1.52514794e+00 | ||
| 7.90000000e+01 1.49101237e+00 | ||
| 8.00000000e+01 1.44091236e+00 | ||
| 8.10000000e+01 1.41637975e+00 | ||
| 8.20000000e+01 1.39748798e+00 | ||
| 8.30000000e+01 1.34828554e+00 | ||
| 8.40000000e+01 1.28372097e+00 | ||
| 8.50000000e+01 1.24049201e+00 | ||
| 8.60000000e+01 1.17313816e+00 | ||
| 8.70000000e+01 1.12352079e+00 | ||
| 8.80000000e+01 1.11917209e+00 | ||
| 8.90000000e+01 1.10723717e+00 | ||
| 9.00000000e+01 1.14348946e+00 | ||
| 9.10000000e+01 1.17896254e+00 | ||
| 9.20000000e+01 1.25654189e+00 | ||
| 9.30000000e+01 1.34171864e+00 | ||
| 9.40000000e+01 1.43036501e+00 | ||
| 9.50000000e+01 1.49167593e+00 | ||
| 9.60000000e+01 1.51978189e+00 | ||
| 9.70000000e+01 1.51103238e+00 | ||
| 9.80000000e+01 1.46516604e+00 | ||
| 9.90000000e+01 1.40203871e+00 | ||
| 1.00000000e+02 1.37586058e+00 | ||
| # column 3 --> ensemble_bias{electronvolt} : The bias applied to the current ensemble | ||
| 0.00000000e+00 3.25615492e-02 4.31033085e+00 | ||
| 1.00000000e+01 2.98085379e+00 2.30964185e-01 | ||
| 2.00000000e+01 8.25580153e-01 2.10170212e+00 | ||
| 3.00000000e+01 2.28081628e+00 5.14931223e-01 | ||
| 4.00000000e+01 9.69291798e-01 1.63948920e+00 | ||
| 5.00000000e+01 1.74743959e+00 9.00071457e-01 | ||
| 6.00000000e+01 1.62576266e+00 9.73399614e-01 | ||
| 7.00000000e+01 1.39149390e+00 1.15067255e+00 | ||
| 8.00000000e+01 1.44091236e+00 1.10196105e+00 | ||
| 9.00000000e+01 1.14348946e+00 1.41818509e+00 | ||
| 1.00000000e+02 1.37586058e+00 1.16128765e+00 |
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Oops, something went wrong.